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PUBCHEM-ZINC03718993

 MMsINC code: MMs03056031
Type: Ionized
Formula: C20H26ClFN2O2+2
SMILES:   Clc1cc(C([NH+]2CCC[NH2+]CC2)c2cc(F)c(OC)cc2)c(OC)cc1
InChI:   InChI=1/C20H24ClFN2O2/c1-25-18-7-5-15(21)13-16(18)20(24-10-3-8-23-9-11-24)14-4-6-19(26-2)17(22)12-14/h4-7,12-13,20,23H,3,8-11H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.891 g/mol  logS: -4.22303  SlogP: 1.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237689  Sterimol/B1: 2.44077  Sterimol/B2: 2.82892  Sterimol/B3: 8.1086
  Sterimol/B4: 9.21334  Sterimol/L: 14.8152 
 
 Surface and Volume Properties
  Accessible surface: 628.099  Positive charged surface: 457.806  Negative charged surface: 170.293  Volume: 366.875
  Hydrophobic surface: 559.758  Hydrophilic surface: 68.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03056030
PUBCHEM-ZINC03718993